Complex
|
r(X…N)a
/ Å
|
Δr(X…N)b
/ Å
|
r(N…P)
/ Å
|
Δr(N…P) b
/ Å
|
Δr(X…N)
/Δr(N…P) c
|
ΔEbin c
/ kcal·mol-1
|
ΔEint c
/ kcal·mol-1
|
Edef c
/ kcal·mol-1
|
F2…CN-Ph-CN…PO2F |
2.637 |
0.047 |
1.956 |
0.002 |
19.996 |
-17.60 |
-24.24 |
6.64 |
Cl2…CN-Ph-CN…PO2F |
2.791 |
0.049 |
1.960 |
0.006 |
7.690 |
-19.20 |
-25.84 |
6.64 |
Br2…CN-Ph-CN…PO2F |
2.838 |
0.056 |
1.963 |
0.009 |
6.232 |
-20.07 |
-26.62 |
6.55 |
FCl…CN-Ph-CN…PO2F |
2.522 |
0.046 |
1.968 |
0.015 |
3.109 |
-21.60 |
-28.49 |
6.89 |
FBr…CN-Ph-CN…PO2F |
2.475 |
0.037 |
1.974 |
0.020 |
1.874 |
-24.14 |
-31.11 |
6.97 |
BrCl…CN-Ph-CN…PO2F |
2.897 |
0.051 |
1.958 |
0.004 |
12.543 |
-18.64 |
-25.28 |
6.64 |
ClBr…CN-Ph-CN…PO2F |
2.743 |
0.052 |
1.966 |
0.012 |
4.382 |
-20.86 |
-27.48 |
6.62 |
FCN…CN-Ph-CN…PO2F |
3.071 |
0.028 |
1.958 |
0.005 |
6.239 |
-17.49 |
-23.98 |
6.49 |
ClCN…CN-Ph-CN…PO2F |
3.005 |
0.034 |
1.964 |
0.010 |
3.405 |
-19.47 |
-25.83 |
6.36 |
BrCN…CN-Ph-CN…PO2F |
2.973 |
0.039 |
1.967 |
0.013 |
2.984 |
-20.48 |
-26.79 |
6.31 |
BH3…CN-Ph-CN…PO2F |
1.537 |
-0.006 |
1.969 |
0.015 |
-0.414 |
-36.19 |
-57.00 |
20.81 |
BF3…CN-Ph-CN…PO2F |
2.405 |
0.581 |
1.967 |
0.013 |
45.637 |
-21.44 |
-29.14 |
7.70 |
NH3…Br-Ph-CN…PO2F |
2.965 |
-0.063 |
1.915 |
-0.014 |
4.451 |
-22.10 |
-30.01 |
7.91 |
NH2CH3…Br-Ph-CN…PO2F |
2.897 |
-0.065 |
1.915 |
-0.015 |
4.372 |
-22.87 |
-30.86 |
7.99 |
HNCH2…Br-Ph-CN…PO2F |
2.956 |
-0.068 |
1.914 |
-0.015 |
4.434 |
-22.08 |
-30.12 |
8.04 |
HCN…Br-Ph-CN…PO2F |
3.129 |
-0.074 |
1.918 |
-0.012 |
6.314 |
-21.28 |
-29.09 |
7.81 |